4-Fluorophenyl isocyanate (HCID 70955)

Names & identifiers

Preferred name: 4-Fluorophenyl isocyanate
IUPAC: 1-fluoro-4-isocyanatobenzene
English name: 4-Fluorophenyl isocyanate
Molecular formula: C7H4FNO
Molecular weight: 137.11

Names & synonyms

4-Fluorophenyl isocyanate1195-45-5Benzene, 1-fluoro-4-isocyanato-EINECS 214-799-0DTXSID00152472NSC 82348RefChem:523455DTXCID1074963206-966-1214-799-01-Fluoro-4-isocyanatobenzene4-fluorophenylisocyanate

Show more names

SB 01844AKOS B022528ZINC00164841F14335_ALDRICH4-Fluorphenylisocyanat4-Fluorophenyl isocyate

p-Fluorophenyl isocyanateMFCD000020231-fluoro-4-isocyanato-benzene4fluorophenyl isocyanatep-fluor-phenylisocyanateB2A7JE8GHWSCHEMBL93163NSC82348

Database identifiers

CAS: 1195-45-5
PubChem CID: 70955
DTXSID: DTXSID00152472
UNII: B2A7JE8GHW
EC Number: 214-799-0
Nikkaji: J149.484H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 146

Physicochemical properties

Boiling point: 55 °C8 · 55 °C8 mm Hg(lit.)
Density: 1.206 g/mL · 1.206 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5141(lit.)
Flash point: 127 °F · 127 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear colorless to light yellow
Water Solubility: Decomposes
Sensitive: Moisture Sensitive/Lachrymatory
BRN: 471609 · 471609
InChI: 1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: DSVGFKBFFICWLZ-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)N=C=O
CAS DataBase Reference: 1195 · 1195-45-5(CAS DataBase Reference)
FDA UNII: 2 A7JE8GHW · B2A7JE8GHW
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H302+H312+H332-H317-H319-H334
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T,C,T+
Risk Statements: 20 · 20/21/22-36-42-36/37/38-26
Safety Statements: 23 · 23-26-36/37-45-38-28A
RIDADR: 3080 · UN 3080 6.1/PG 2
WGK Germany: 3 · 3
F: 1 · 1-10-19
Hazard Note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29291090 · 29291090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Sens. 1
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

F: 1-10-19
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 20/21/22-36-42-36/37/38-26
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
hazard_code: Xn,T,C,T+
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 23-26-36/37-45-38-28A
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302+H312+H332-H317-H319-H334
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Sens. 1
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications

Uses4-Fluorophenyl isocyanate acts as a reagent in the preparation of tris-ureas as transmembrane anion transporters, solid phase combinatorial synthesis of peptides as integrin inhibitors.